N E dE d eps ncg rms rms(c)
DAV: 1 0.757138072025E+03 0.75714E+03 -0.83455E+04 81030 0.129E+03
DAV: 2 -0.131160097648E+03 -0.88830E+03 -0.84896E+03 97110 0.319E+02
DAV: 3 -0.170358985240E+03 -0.39199E+02 -0.38803E+02 98349 0.628E+01
DAV: 4 -0.170696739283E+03 -0.33775E+00 -0.33661E+00 97485 0.592E+00
DAV: 5 -0.170701123291E+03 -0.43840E-02 -0.43787E-02 96333 0.545E-01 0.450E+01
DAV: 6 -0.142078040984E+03 0.28623E+02 -0.28545E+01 92868 0.249E+01 0.260E+01
DAV: 7 -0.135491871787E+03 0.65862E+01 -0.22464E+01 95694 0.171E+01 0.107E+01
DAV: 8 -0.135421375879E+03 0.70496E-01 -0.12047E+00 93453 0.411E+00 0.472E+00
DAV: 9 -0.135419766373E+03 0.16095E-02 -0.11951E-01 94713 0.143E+00 0.855E-01
DAV: 10 -0.135414807586E+03 0.49588E-02 -0.14323E-02 92787 0.472E-01 0.273E-01
DAV: 11 -0.135414591594E+03 0.21599E-03 -0.19620E-03 96756 0.176E-01 0.578E-02
DAV: 12 -0.135414572731E+03 0.18863E-04 -0.17684E-04 93759 0.590E-02 0.254E-02
DAV: 13 -0.135414577573E+03 -0.48428E-05 -0.23134E-05 59289 0.189E-02
1 F= -.13541458E+03 E0= -.13541458E+03 d E =0.000000E+00
Linear response reoptimize wavefunctions
DAV: 1 -0.135414578266E+03 -0.69291E-06 -0.21895E-06 97386 0.680E-03
DAV: 2 -0.135414578287E+03 -0.20351E-07 -0.20354E-07 94830 0.151E-03
DAV: 3 -0.135414578287E+03 -0.47294E-10 -0.46227E-10 56562 0.797E-05
Linear response G [H, r] |phi>, progress :
Direction: 1
N E dE d eps ncg rms
RMM: 1 -0.993669066689E+03 -0.99367E+03 0.53679E+02237729 0.130E+02
RMM: 2 -0.616568212748E+03 0.37710E+03 -0.95116E+01131906 0.354E+01
RMM: 3 -0.616893247183E+03 -0.32503E+00 -0.77412E-01140980 0.223E+00
RMM: 4 -0.616903086868E+03 -0.98397E-02 -0.16752E-02148730 0.252E-01
RMM: 5 -0.616903123418E+03 -0.36551E-04 -0.22796E-03149099 0.594E-02
RMM: 6 -0.616903116033E+03 0.73851E-05 -0.11222E-03150188 0.368E-02
RMM: 7 -0.616903114017E+03 0.20158E-05 -0.10475E-03149858 0.349E-02
RMM: 8 -0.616903114003E+03 0.14900E-07 -0.12104E-03149496 0.347E-02
Linear response G [H, r] |phi>, progress :
Direction: 2
N E dE d eps ncg rms
RMM: 1 -0.101023511862E+04 -0.10102E+04 0.44491E+02237917 0.131E+02
RMM: 2 -0.616116582582E+03 0.39412E+03 -0.99423E+01131877 0.359E+01
RMM: 3 -0.616458970501E+03 -0.34239E+00 -0.87126E-01141571 0.228E+00
RMM: 4 -0.616471655817E+03 -0.12685E-01 -0.19700E-02148218 0.261E-01
RMM: 5 -0.616471846815E+03 -0.19100E-03 -0.22909E-03148629 0.616E-02
RMM: 6 -0.616471862042E+03 -0.15227E-04 -0.93306E-04149634 0.370E-02
RMM: 7 -0.616471863760E+03 -0.17182E-05 -0.92117E-04149228 0.347E-02
RMM: 8 -0.616471865448E+03 -0.16884E-05 -0.10170E-03149338 0.345E-02
Linear response G [H, r] |phi>, progress :
Direction: 3
N E dE d eps ncg rms
RMM: 1 -0.994012219527E+03 -0.99401E+03 0.33436E+02237388 0.128E+02
RMM: 2 -0.614948363337E+03 0.37906E+03 -0.91905E+01131948 0.348E+01
RMM: 3 -0.615342340621E+03 -0.39398E+00 -0.74554E-01141509 0.216E+00
RMM: 4 -0.615353189425E+03 -0.10849E-01 -0.19658E-02148658 0.246E-01
RMM: 5 -0.615353303336E+03 -0.11391E-03 -0.29434E-03149168 0.577E-02
RMM: 6 -0.615353302100E+03 0.12366E-05 -0.14095E-03150218 0.363E-02
RMM: 7 -0.615353300626E+03 0.14742E-05 -0.13153E-03149805 0.342E-02
RMM: 8 -0.615353299996E+03 0.62964E-06 -0.12648E-03149475 0.340E-02
Linear response to external field (no local field effect), progress :
Direction: 1
N E dE d eps ncg rms rms(c)
RMM: 1 -0.283442505484E+01 -0.28344E+01 -0.14125E+01152893 0.358E+00
RMM: 2 -0.313405244045E+01 -0.29963E+00 -0.55107E-02134932 0.435E-01
RMM: 3 -0.313572501792E+01 -0.16726E-02 -0.16724E-03137178 0.468E-02
RMM: 4 -0.313579693773E+01 -0.71920E-04 -0.60220E-05101190 0.802E-03
RMM: 5 -0.313579930913E+01 -0.23714E-05 -0.68148E-06 90603 0.258E-03
RMM: 6 -0.313579948066E+01 -0.17153E-06 -0.33138E-06 90353 0.187E-03
Linear response to external field (no local field effect), progress :
Direction: 2
N E dE d eps ncg rms rms(c)
RMM: 1 -0.317596643323E+01 -0.31760E+01 -0.16700E+01152793 0.366E+00
RMM: 2 -0.357151094084E+01 -0.39554E+00 -0.65886E-02134927 0.462E-01
RMM: 3 -0.357366291907E+01 -0.21520E-02 -0.20481E-03136899 0.507E-02
RMM: 4 -0.357375431484E+01 -0.91396E-04 -0.73607E-05101764 0.879E-03
RMM: 5 -0.357375728825E+01 -0.29734E-05 -0.79254E-06 90570 0.271E-03
RMM: 6 -0.357375750634E+01 -0.21809E-06 -0.35672E-06 90274 0.189E-03
Linear response to external field (no local field effect), progress :
Direction: 3
N E dE d eps ncg rms rms(c)
RMM: 1 -0.297365384207E+01 -0.29737E+01 -0.15051E+01152527 0.368E+00
RMM: 2 -0.327656890514E+01 -0.30292E+00 -0.62106E-02134755 0.454E-01
RMM: 3 -0.327855594542E+01 -0.19870E-02 -0.18537E-03137430 0.485E-02
RMM: 4 -0.327863677364E+01 -0.80828E-04 -0.71074E-05102904 0.833E-03
RMM: 5 -0.327863967983E+01 -0.29062E-05 -0.73770E-06 90464 0.261E-03
RMM: 6 -0.327863988676E+01 -0.20693E-06 -0.32446E-06 89953 0.184E-03
Linear response to external field, progress :
Direction: 1
N E dE d eps ncg rms rms(c)
RMM: 1 -0.283442505484E+01 -0.28344E+01 -0.14125E+01152893 0.358E+00
RMM: 2 -0.313405244045E+01 -0.29963E+00 -0.55107E-02134932 0.435E-01 0.254E+00
RMM: 3 -0.307746146702E+01 0.56591E-01 -0.11506E-01137602 0.847E-01 0.137E+00
RMM: 4 -0.309934312079E+01 -0.21882E-01 -0.14548E-02140249 0.351E-01 0.544E-01
RMM: 5 -0.312609248113E+01 -0.26749E-01 -0.21046E-03137889 0.143E-01 0.957E-02
RMM: 6 -0.312970506180E+01 -0.36126E-02 -0.12483E-04140442 0.317E-02 0.264E-02
RMM: 7 -0.313030711660E+01 -0.60205E-03 -0.14026E-05143088 0.103E-02 0.615E-03
RMM: 8 -0.313043523339E+01 -0.12812E-03 -0.36166E-06128809 0.323E-03 0.172E-03
RMM: 9 -0.313046213830E+01 -0.26905E-04 -0.27006E-06109470 0.192E-03 0.594E-04
RMM: 10 -0.313047191701E+01 -0.97787E-05 -0.29313E-06104397 0.184E-03 0.135E-04
Linear response to external field, progress :
Direction: 2
N E dE d eps ncg rms rms(c)
RMM: 1 -0.317596643323E+01 -0.31760E+01 -0.16700E+01152793 0.366E+00
RMM: 2 -0.357151094084E+01 -0.39554E+00 -0.65886E-02134927 0.462E-01 0.272E+00
RMM: 3 -0.349255621592E+01 0.78955E-01 -0.18303E-01137212 0.105E+00 0.143E+00
RMM: 4 -0.351359846181E+01 -0.21042E-01 -0.16423E-02140303 0.362E-01 0.627E-01
RMM: 5 -0.354438719287E+01 -0.30789E-01 -0.29698E-03137648 0.167E-01 0.116E-01
RMM: 6 -0.354957252465E+01 -0.51853E-02 -0.13011E-04140798 0.334E-02 0.333E-02
RMM: 7 -0.355051589433E+01 -0.94337E-03 -0.24457E-05142186 0.136E-02 0.876E-03
RMM: 8 -0.355070176999E+01 -0.18588E-03 -0.45713E-06140641 0.413E-03 0.241E-03
RMM: 9 -0.355074139441E+01 -0.39624E-04 -0.30601E-06114965 0.204E-03 0.766E-04
RMM: 10 -0.355075378654E+01 -0.12392E-04 -0.19897E-06106056 0.186E-03 0.182E-04
RMM: 11 -0.355075691191E+01 -0.31254E-05 -0.32188E-06100836 0.179E-03 0.475E-05
Linear response to external field, progress :
Direction: 3
N E dE d eps ncg rms rms(c)
RMM: 1 -0.297365384207E+01 -0.29737E+01 -0.15051E+01152527 0.368E+00
RMM: 2 -0.327656890514E+01 -0.30292E+00 -0.62106E-02134755 0.454E-01 0.251E+00
RMM: 3 -0.323528626685E+01 0.41283E-01 -0.71501E-02137586 0.699E-01 0.139E+00
RMM: 4 -0.326446934100E+01 -0.29183E-01 -0.18173E-02140251 0.393E-01 0.412E-01
RMM: 5 -0.328503756297E+01 -0.20568E-01 -0.10983E-03138309 0.101E-01 0.816E-02
RMM: 6 -0.328795198389E+01 -0.29144E-02 -0.85226E-05141289 0.259E-02 0.258E-02
RMM: 7 -0.328857421157E+01 -0.62223E-03 -0.14467E-05142560 0.104E-02 0.612E-03
RMM: 8 -0.328868800009E+01 -0.11379E-03 -0.34396E-06127980 0.302E-03 0.190E-03
RMM: 9 -0.328871597238E+01 -0.27972E-04 -0.29662E-06111191 0.191E-03 0.549E-04
RMM: 10 -0.328872463298E+01 -0.86606E-05 -0.30774E-06103491 0.179E-03 0.122E-04
Linear response DOF= 153
Linear response progress:
Degree of freedom: 1/153
N E dE d eps ncg rms rms(c)
RMM: 1 -0.177985528237E+00 -0.17799E+00 0.20475E-01233452 0.133E+00
RMM: 2 -0.156302358438E+00 0.21683E-01 -0.79266E-03130053 0.305E-01 0.417E-01
RMM: 3 -0.153602807947E+00 0.26996E-02 -0.64106E-03131911 0.197E-01 0.201E-01
RMM: 4 -0.154151439026E+00 -0.54863E-03 -0.11997E-03132923 0.929E-02 0.704E-02
RMM: 5 -0.154552791287E+00 -0.40135E-03 -0.99586E-05138409 0.282E-02 0.155E-02
RMM: 6 -0.154598805384E+00 -0.46014E-04 -0.29497E-06140057 0.496E-03 0.472E-03
RMM: 7 -0.154601393834E+00 -0.25884E-05 -0.35174E-07140717 0.165E-03 0.128E-03
Linear response progress:
Degree of freedom: 2/153
N E dE d eps ncg rms rms(c)
RMM: 1 -0.174601600526E+00 -0.17460E+00 0.22356E-01232707 0.132E+00
RMM: 2 -0.151610257238E+00 0.22991E-01 -0.81430E-03130304 0.310E-01 0.385E-01
RMM: 3 -0.149492812769E+00 0.21174E-02 -0.51063E-03132599 0.176E-01 0.195E-01
RMM: 4 -0.149979465981E+00 -0.48665E-03 -0.12279E-03132635 0.929E-02 0.649E-02
RMM: 5 -0.150303648929E+00 -0.32418E-03 -0.89456E-05138279 0.267E-02 0.124E-02
RMM: 6 -0.150320766488E+00 -0.17118E-04 -0.22143E-06139600 0.429E-03 0.347E-03